methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate

C24H20ClNO4 — CID 159342041

IUPACmethyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2ccccc12.COC(=O)c1cc(N)cc2ccccc12
InChIInChI=1S/C12H9ClO2.C12H11NO2/c2*1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,1H3;2-7H,13H2,1H3
InChIKeyLGGIQEAXRKCDGH-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.49
Rot. Bonds2

About methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate

methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate (PubChem CID 159342041) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
PubChem CID159342041
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Namemethyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2ccccc12.COC(=O)c1cc(N)cc2ccccc12
InChIInChI=1S/C12H9ClO2.C12H11NO2/c2*1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,1H3;2-7H,13H2,1H3
InChIKeyLGGIQEAXRKCDGH-UHFFFAOYSA-N
XLogP5.49
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 7-chlorophenanthrene-9-carboxylate
CID 10730795
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
methyl 3-methylsulfinylnaphthalene-1-carboxylate
CID 22622393
methyl 8-bromo-3-chloronaphthalene-1-carboxylate
CID 154726007
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 3-(dimethylcarbamoylsulfanyl)naphthalene-1-carboxylate
CID 22622310
methyl 2-tetracen-5-ylbenzoate
CID 86720844
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate?
The IUPAC name of methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate (CID 159342041) is methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate?
The canonical SMILES for methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate is COC(=O)c1cc(Cl)cc2ccccc12.COC(=O)c1cc(N)cc2ccccc12.
What is the InChIKey of methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate?
The InChIKey is LGGIQEAXRKCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2.C12H11NO2/c2*1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,1H3;2-7H,13H2,1H3.
What are the key properties of methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate?
methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate is sourced from PubChem (CID 159342041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).